1-[4-(2-hydroxy-3,6-dihydro-2H-pyran-4-yl)phenyl]ethanone

C13H14O3 — CID 10965984

IUPAC1-[4-(2-hydroxy-3,6-dihydro-2H-pyran-4-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(C2=CCOC(O)C2)cc1
InChIInChI=1S/C13H14O3/c1-9(14)10-2-4-11(5-3-10)12-6-7-16-13(15)8-12/h2-6,13,15H,7-8H2,1H3
InChIKeyXDBLCURGVQDIOT-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.01
Rot. Bonds2

About 1-[4-(2-hydroxy-3,6-dihydro-2H-pyran-4-yl)phenyl]ethanone

1-[4-(2-hydroxy-3,6-dihydro-2H-pyran-4-yl)phenyl]ethanone (PubChem CID 10965984) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 1-[4-(2-hydroxy-3,6-dihydro-2H-pyran-4-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-hydroxy-3,6-dihydro-2H-pyran-4-yl)phenyl]ethanone
PubChem CID10965984
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name1-[4-(2-hydroxy-3,6-dihydro-2H-pyran-4-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(C2=CCOC(O)C2)cc1
InChIInChI=1S/C13H14O3/c1-9(14)10-2-4-11(5-3-10)12-6-7-16-13(15)8-12/h2-6,13,15H,7-8H2,1H3
InChIKeyXDBLCURGVQDIOT-UHFFFAOYSA-N
XLogP2.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxy-3,6-dihydro-2H-pyran-4-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(2-hydroxy-3,6-dihydro-2H-pyran-4-yl)phenyl]ethanone (CID 10965984) is 1-[4-(2-hydroxy-3,6-dihydro-2H-pyran-4-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(2-hydroxy-3,6-dihydro-2H-pyran-4-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(2-hydroxy-3,6-dihydro-2H-pyran-4-yl)phenyl]ethanone is CC(=O)c1ccc(C2=CCOC(O)C2)cc1.
What is the InChIKey of 1-[4-(2-hydroxy-3,6-dihydro-2H-pyran-4-yl)phenyl]ethanone?
The InChIKey is XDBLCURGVQDIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-9(14)10-2-4-11(5-3-10)12-6-7-16-13(15)8-12/h2-6,13,15H,7-8H2,1H3.
What are the key properties of 1-[4-(2-hydroxy-3,6-dihydro-2H-pyran-4-yl)phenyl]ethanone?
1-[4-(2-hydroxy-3,6-dihydro-2H-pyran-4-yl)phenyl]ethanone has a molecular weight of 218.25 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxy-3,6-dihydro-2H-pyran-4-yl)phenyl]ethanone is sourced from PubChem (CID 10965984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).